(2S,3S)-2,3,8-trihydroxy-6-methoxy-7-(3-methylbut-2-enyl)-1,2,3,4-tetrahydroxanthen-9-one
PubChem CID: 163065723
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 591.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3S)-2,3,8-trihydroxy-6-methoxy-7-(3-methylbut-2-enyl)-1,2,3,4-tetrahydroxanthen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C19H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BITWJRJAUFCALC-STQMWFEESA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -3.174 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.868 |
| Compound Name | (2S,3S)-2,3,8-trihydroxy-6-methoxy-7-(3-methylbut-2-enyl)-1,2,3,4-tetrahydroxanthen-9-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6353498 |
| Inchi | InChI=1S/C19H22O6/c1-9(2)4-5-10-14(24-3)8-16-17(18(10)22)19(23)11-6-12(20)13(21)7-15(11)25-16/h4,8,12-13,20-22H,5-7H2,1-3H3/t12-,13-/m0/s1 |
| Smiles | CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C[C@@H]([C@H](C3)O)O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Bellidiastrum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Mangostana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Halimodendron Halodendron (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lonicera Hypoleuca (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Nicotiana Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Vellereus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Serpocaulon Triseriale (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Wibelia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients